2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C33H48O6S — CID 141497851

About 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141497851) has the molecular formula C33H48O6S and a molecular weight of 572.81 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 141497851
• Molecular Formula: C33H48O6S
• Molecular Weight: 572.81 g/mol
• Exact Mass: 572.32
• IUPAC Name: 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: Cc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C33H48O6S/c1-21-5-8-25(9-6-21)40(37,38)18-17-39-30(36)12-7-22(2)26-10-11-27-31-28(14-16-33(26,27)4)32(3)15-13-24(34)19-23(32)20-29(31)35/h5-6,8-9,22-24,26-28,31,34H,7,10-20H2,1-4H3/t22-,23+,24-,26-,27+,28+,31+,32+,33-/m1/s1
• InChIKey: JKSFYXQSKJHCHT-XLFHYBIPSA-N
• XLogP: 5.93
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.81
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 141497851) is 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is Cc1ccc(S(=O)(=O)CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.

What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is JKSFYXQSKJHCHT-XLFHYBIPSA-N. The full InChI is InChI=1S/C33H48O6S/c1-21-5-8-25(9-6-21)40(37,38)18-17-39-30(36)12-7-22(2)26-10-11-27-31-28(14-16-33(26,27)4)32(3)15-13-24(34)19-23(32)20-29(31)35/h5-6,8-9,22-24,26-28,31,34H,7,10-20H2,1-4H3/t22-,23+,24-,26-,27+,28+,31+,32+,33-/m1/s1.

What are the key properties of 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 572.81 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141497851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).